(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid

C21H30O5 — CID 122178986

IUPAC(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid
SMILESCC1(C)CCC[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)/t20-,21-/m1/s1
InChIKeyPMMJBYVOCQEGKR-NHCUHLMSSA-N
MW362.47 g/mol
LogP3.93
Rot. Bonds7

About (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid

(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid (PubChem CID 122178986) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid
PubChem CID122178986
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid
SMILESCC1(C)CCC[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)/t20-,21-/m1/s1
InChIKeyPMMJBYVOCQEGKR-NHCUHLMSSA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid?
The IUPAC name of (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid (CID 122178986) is (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid?
The canonical SMILES for (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid is CC1(C)CCC[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid?
The InChIKey is PMMJBYVOCQEGKR-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)/t20-,21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid?
(3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethylcyclopentyl]benzoyl]oxypentanoic acid is sourced from PubChem (CID 122178986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).